3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C18H21N5O3 — CID 91889393

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(C(C)(C)C)no4)c3CO2)cc1
InChIInChI=1S/C18H21N5O3/c1-18(2,3)17-19-16(26-21-17)15-13-10-25-14(9-23(13)22-20-15)11-5-7-12(24-4)8-6-11/h5-8,14H,9-10H2,1-4H3
InChIKeySBLQMCKCSPQGER-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.91
Rot. Bonds3

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889393) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889393
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(C(C)(C)C)no4)c3CO2)cc1
InChIInChI=1S/C18H21N5O3/c1-18(2,3)17-19-16(26-21-17)15-13-10-25-14(9-23(13)22-20-15)11-5-7-12(24-4)8-6-11/h5-8,14H,9-10H2,1-4H3
InChIKeySBLQMCKCSPQGER-UHFFFAOYSA-N
XLogP2.91
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889393) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(C2Cn3nnc(-c4nc(C(C)(C)C)no4)c3CO2)cc1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is SBLQMCKCSPQGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-18(2,3)17-19-16(26-21-17)15-13-10-25-14(9-23(13)22-20-15)11-5-7-12(24-4)8-6-11/h5-8,14H,9-10H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 355.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).